ACCESSION: MSBNK-RIKEN-PR310673
RECORD_TITLE: Soyasapogenol B base + O-HexA+HexA+dHex; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-3

CH$NAME: Soyasapogenol B base + O-HexA+HexA+dHex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₄O₁₉
CH$EXACT_MASS: 955.101
CH$SMILES: O=C(O)C8OC(OC1C(OC(C(=O)O)C(O)C1(O))OC4CCC5(C)(C6C=CC3=C2CC(C)(C)CC(O)C2(C)CCC3(C)C6(C)(CCC5(C4(C)(CO)))))C(OC7OC(C)C(O)C(O)C7(O))C(O)C8(O)
CH$IUPAC: InChI=1S/C48H74O19/c1-20-27(51)28(52)33(57)40(62-20)66-37-32(56)30(54)35(39(60)61)65-42(37)67-36-31(55)29(53)34(38(58)59)64-41(36)63-26-12-13-45(5)23(46(26,6)19-49)11-14-48(8)24(45)10-9-21-22-17-43(2,3)18-25(50)44(22,4)15-16-47(21,48)7/h9-10,20,23-37,40-42,49-57H,11-19H2,1-8H3,(H,58,59)(H,60,61)
CH$LINK: INCHIKEY NWEOPKVXZATAQT-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.57
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 955.4852

PK$SPLASH: splash10-0a4r-0131901144-d22bc71002fec51d9ace
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  129.03784 31.0 96
  159.06473 24.0 74
  177.17285 19.0 59
  194.16084 27.0 84
  226.36169 24.0 74
  245.18639 36.0 111
  248.21912 24.0 74
  257.18909 47.0 145
  270.0705 24.0 74
  271.21353 17.0 53
  275.22147 17.0 53
  283.66702 20.0 62
  299.03503 25.0 77
  305.08298 17.0 53
  317.05917 20.0 62
  318.05737 27.0 84
  381.30246 20.0 62
  382.33429 30.0 93
  421.34897 98.0 303
  422.36044 41.0 127
  423.35205 19.0 59
  424.37253 18.0 56
  439.33124 20.0 62
  439.3584 323.0 999
  440.36411 41.0 127
  458.38309 17.0 53
  461.3667 35.0 108
  597.37286 17.0 53
  598.39111 24.0 74
  603.40942 17.0 53
  604.4505 17.0 53
  615.38568 20.0 62
  616.39673 17.0 53
  617.40424 22.0 68
  637.4201 26.0 80
  753.22333 19.0 59
  775.43884 21.0 65
  779.3927 20.0 62
  779.44244 18.0 56
  809.39343 17.0 53
  809.42493 58.0 179
  809.45117 87.0 269
  810.41382 17.0 53
  810.43781 47.0 145
  810.48224 17.0 53
  811.42615 19.0 59
  811.4729 17.0 53
  940.30835 18.0 56
  955.44904 77.0 238
  955.48389 210.0 650
  955.52911 18.0 56
//